Task 38636737

Name p38_3_A27_A31_r0_5-QUICO_ATM_OpenFF_NAGL_p38_3-1-6-RND9032_0
Workunit 31584926
Created 29 Apr 2026, 9:42:33 UTC
Sent 29 Apr 2026, 9:42:56 UTC
Report deadline 4 May 2026, 9:42:56 UTC
Received 29 Apr 2026, 13:22:24 UTC
Server state Over
Outcome Computation error
Client state Compute error
Exit status 195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID 630349
Run time 3 hours 36 min 52 sec
CPU time 3 hours 17 min 25 sec
Validate state Invalid
Credit 0.00
Device peak FLOPS 35,491.16 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 707.61 MB
Peak swap size 11.41 GB
Peak disk usage 3.02 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
 (0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
02:45:08 (31316): wrapper (7.9.26016): starting
02:45:08 (31316): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A31_0.pdb
QB_A27_A31_0.xml
QB_A27_A31.inpcrd
QB_A27_A31_input.yaml
QB_A27_A31.pdb
QB_A27_A31.prmtop
QB_A27_A31_sys.xml
run.bat
run.sh
02:45:13 (31316): Library/usr/bin/tar.exe exited; CPU time 0.031250
02:45:13 (31316): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
  WARNING: The script pyaml.exe is installed in 'C:\ProgramData\BOINC\slots\1\Scripts' which is not on PATH.
  Consider adding this directory to PATH or, if you prefer to suppress this warning, use --no-warn-script-location.
  WARNING: The scripts abfe_production.exe, abfe_structprep.exe, make_atm_system_from_amber.exe, make_atm_system_from_pdb.exe, make_atm_system_from_rcpt_lig.exe, rbfe_production.exe and rbfe_structprep.exe are installed in 'C:\ProgramData\BOINC\slots\1\Scripts' which is not on PATH.
  Consider adding this directory to PATH or, if you prefer to suppress this warning, use --no-warn-script-location.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Traceback (most recent call last):
  File "<frozen runpy>", line 198, in _run_module_as_main
  File "<frozen runpy>", line 88, in _run_code
  File "C:\ProgramData\BOINC\slots\1\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
  File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
    rx.scheduleJobs()
  File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
    self.transport.ProcessJobQueue(min_time,cycle_time)
  File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
    self.isDone(repl,0)
  File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
    retcode = self._update_replica(job)
              ^^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 212, in _update_replica
    pot = job['openmm_worker'].get_energy()
          ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
    return self._worker_getenergy()
           ^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
    state = self.simulation.context.getState(getEnergy = True)
            ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\openmm\openmm.py", line 5022, in getState
    state = _openmm.Context_getState(self, types, enforcePeriodicBox, groups_mask)
            ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
openmm.OpenMMException: Particle coordinate is NaN.  For more information, see https://github.com/openmm/openmm/wiki/Frequently-Asked-Questions#nan
06:20:33 (31316): C:/Windows/system32/cmd.exe exited; CPU time 11845.781250
06:20:33 (31316): app exit status: 0x16
06:20:33 (31316): called boinc_finish(195)
0 bytes in 0 Free Blocks.
460 bytes in 8 Normal Blocks.
1144 bytes in 1 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 278408481 bytes.
Dumping objects ->
{3835510} normal block at 0x000001B45C3A4D40, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835499} normal block at 0x000001B45C3A4CD0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835488} normal block at 0x000001B45C3A4B10, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835477} normal block at 0x000001B45C3A4B80, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835466} normal block at 0x000001B45C3A4A30, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835435} normal block at 0x000001B45E048180, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835424} normal block at 0x000001B45E05E1A0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
..\api\boinc_api.cpp(309) : {3835421} normal block at 0x000001B45C39CD10, 8 bytes long.
 Data: <  5\&#180;   > 00 00 35 5C B4 01 00 00 
{3834676} normal block at 0x000001B45E05E0F0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833957} normal block at 0x000001B45C39D5D0, 8 bytes long.
 Data: <`&#244;8\&#180;   > 60 F4 38 5C B4 01 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001B45C391450, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001B45C38CBF0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{294} normal block at 0x000001B45C3A53E0, 16 bytes long.
 Data: <8e:\&#180;           > 38 65 3A 5C B4 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001B45C3A5980, 16 bytes long.
 Data: < e:\&#180;           > 10 65 3A 5C B4 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001B45C39F950, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{291} normal block at 0x000001B45C3A5430, 16 bytes long.
 Data: <&#232;d:\&#180;           > E8 64 3A 5C B4 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001B45C3A5750, 16 bytes long.
 Data: <&#192;d:\&#180;           > C0 64 3A 5C B4 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001B45C3A5390, 16 bytes long.
 Data: < d:\&#180;           > 98 64 3A 5C B4 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001B45C3A54D0, 16 bytes long.
 Data: <pd:\&#180;           > 70 64 3A 5C B4 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001B45C3A4BF0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{286} normal block at 0x000001B45C3A5D40, 16 bytes long.
 Data: <x 9\&#180;           > 78 05 39 5C B4 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001B45C39EF90, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x000001B45C3A5340, 16 bytes long.
 Data: <P 9\&#180;           > 50 05 39 5C B4 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001B45C3A52F0, 16 bytes long.
 Data: <( 9\&#180;           > 28 05 39 5C B4 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001B45C3A5CF0, 16 bytes long.
 Data: <  9\&#180;           > 00 05 39 5C B4 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001B45C3A5DE0, 16 bytes long.
 Data: <&#216; 9\&#180;           > D8 04 39 5C B4 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001B45C3A5A70, 16 bytes long.
 Data: <&#176; 9\&#180;           > B0 04 39 5C B4 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001B45C3A5480, 16 bytes long.
 Data: <  9\&#180;           > 88 04 39 5C B4 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001B45C39EF30, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{276} normal block at 0x000001B45C3A5700, 16 bytes long.
 Data: <` 9\&#180;           > 60 04 39 5C B4 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001B45C390460, 320 bytes long.
 Data: < W:\&#180;   0&#239;9\&#180;   > 00 57 3A 5C B4 01 00 00 30 EF 39 5C B4 01 00 00 
{274} normal block at 0x000001B45C3A6150, 16 bytes long.
 Data: <Pd:\&#180;           > 50 64 3A 5C B4 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001B45C3A5610, 16 bytes long.
 Data: <(d:\&#180;           > 28 64 3A 5C B4 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001B45C39FD10, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{271} normal block at 0x000001B45C3A5F20, 16 bytes long.
 Data: < d:\&#180;           > 00 64 3A 5C B4 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001B45C39FD70, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{269} normal block at 0x000001B45C3A5CA0, 16 bytes long.
 Data: <Hc:\&#180;           > 48 63 3A 5C B4 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001B45C3A5B60, 16 bytes long.
 Data: < c:\&#180;           > 20 63 3A 5C B4 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001B45C3A5BB0, 16 bytes long.
 Data: <&#248;b:\&#180;           > F8 62 3A 5C B4 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001B45C3A5660, 16 bytes long.
 Data: <&#208;b:\&#180;           > D0 62 3A 5C B4 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001B45C3A59D0, 16 bytes long.
 Data: <&#168;b:\&#180;           > A8 62 3A 5C B4 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001B45C3A61A0, 16 bytes long.
 Data: < b:\&#180;           > 80 62 3A 5C B4 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001B45C3A52A0, 16 bytes long.
 Data: <&#160;J:\&#180;           > A0 4A 3A 5C B4 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001B45C3A4AA0, 40 bytes long.
 Data: <&#160;R:\&#180;      ^&#180;   > A0 52 3A 5C B4 01 00 00 80 81 04 5E B4 01 00 00 
{260} normal block at 0x000001B45C3A5C00, 16 bytes long.
 Data: <`b:\&#180;           > 60 62 3A 5C B4 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001B45C3A5C50, 16 bytes long.
 Data: <8b:\&#180;           > 38 62 3A 5C B4 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001B45C39F7D0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{257} normal block at 0x000001B45C3A60B0, 16 bytes long.
 Data: < b:\&#180;           > 10 62 3A 5C B4 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001B45C3A6210, 992 bytes long.
 Data: <&#176;`:\&#180;   &#208;&#247;9\&#180;   > B0 60 3A 5C B4 01 00 00 D0 F7 39 5C B4 01 00 00 
{92} normal block at 0x000001B45C39EED0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x000001B45C39D440, 16 bytes long.
 Data: <&#208; :\&#180;           > D0 06 3A 5C B4 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000001B45C3A06D0, 40 bytes long.
 Data: <@&#212;9\&#180;   &#208;&#238;9\&#180;   > 40 D4 39 5C B4 01 00 00 D0 EE 39 5C B4 01 00 00 
{69} normal block at 0x000001B45C39D530, 16 bytes long.
 Data: < &#234;_v&#247;           > 80 EA 5F 76 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001B45C39D3F0, 16 bytes long.
 Data: <@&#233;_v&#247;           > 40 E9 5F 76 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001B45C39D2B0, 16 bytes long.
 Data: <&#248;W\v&#247;           > F8 57 5C 76 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001B45C39D490, 16 bytes long.
 Data: <&#216;W\v&#247;           > D8 57 5C 76 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001B45C39CC20, 16 bytes long.
 Data: <P \v&#247;           > 50 04 5C 76 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001B45C39D300, 16 bytes long.
 Data: <0 \v&#247;           > 30 04 5C 76 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001B45C39D170, 16 bytes long.
 Data: <&#224; \v&#247;           > E0 02 5C 76 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001B45C39D120, 16 bytes long.
 Data: <  \v&#247;           > 10 04 5C 76 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001B45C39D3A0, 16 bytes long.
 Data: <p \v&#247;           > 70 04 5C 76 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001B45C39CB80, 16 bytes long.
 Data: < &#192;Zv&#247;           > 18 C0 5A 76 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra